Titanium dioxide nanoparticle–protein interaction explained by docking approach

Titanium dioxide nanoparticle–protein interaction explained by docking approach

Shivendu Ranjan,1,* Nandita Dasgupta,1,* Chinnappan Sudandiradoss,2 Chidambaram Ramalingam,1 Ashtosh Kumar3 1Industrial Biotechnology Division, 2Division of Bioinformatics, School of Bio Sciences and Technology, VIT University, Vellore, Tamil Nadu, 3Institute of Life Sciences, School of Science and...

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Autores principales: Ranjan S, Dasgupta N, Sudandiradoss C, Ramalingam C, Kumar A
Formato: article
Lenguaje:EN
Publicado: Dove Medical Press 2018
Materias:
Docking
titanium dioxide nanoparticle
interaction
CASTp
Medicine (General)
R5-920
Acceso en línea:https://doaj.org/article/38aeea4cead04fe6bffd1ed29290459c
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spelling oai:doaj.org-article:38aeea4cead04fe6bffd1ed29290459c2021-12-02T01:27:00ZTitanium dioxide nanoparticle–protein interaction explained by docking approach1178-2013https://doaj.org/article/38aeea4cead04fe6bffd1ed29290459c2018-03-01T00:00:00Zhttps://www.dovepress.com/titanium-dioxide-nanoparticle-protein-interaction-explained-by-docking-peer-reviewed-article-IJNhttps://doaj.org/toc/1178-2013Shivendu Ranjan,1,* Nandita Dasgupta,1,* Chinnappan Sudandiradoss,2 Chidambaram Ramalingam,1 Ashtosh Kumar3 1Industrial Biotechnology Division, 2Division of Bioinformatics, School of Bio Sciences and Technology, VIT University, Vellore, Tamil Nadu, 3Institute of Life Sciences, School of Science and Technology, Ahemdabad University, Ahemdabad, Gujarat, India *These authors contributed equally to this work Abstract: Titanium dioxide has been proven for toxicity by in vitro and in vivo approaches, however, further studies are needed in nano-toxicological research using in silico analysis. In this study, Autodock 4.0.5 was used in an attempt to evaluate the interaction of titanium dioxide with proteins. Different cellular proteins were sorted to study the interaction, binding sites, and active sites as a pocket. These pockets have been determined using CastP – an online server. The analysis for the docked structures was performed with regard to the most efficient binding with amino acids. This study is the first of its kind to report on the in silico docking interaction of titanium dioxide nanoparticles without any surface modification. The higher negative binding energy shows strong binding of titanium dioxide with proteins. A strong interaction with different cellular proteins was observed, and more specifically, titanium dioxide nanoparticles showed frequent interaction with proline, lysine, as well as leusine. Keywords: docking, titanium dioxide nanoparticle, interaction, CASTpRanjan SDasgupta NSudandiradoss CRamalingam CKumar ADove Medical PressarticleDockingtitanium dioxide nanoparticleinteractionCASTpMedicine (General)R5-920ENInternational Journal of Nanomedicine, Vol Volume 13, Pp 47-50 (2018)
institution DOAJ
collection DOAJ
language EN
topic Docking
titanium dioxide nanoparticle
interaction
CASTp
Medicine (General)
R5-920
spellingShingle Docking
titanium dioxide nanoparticle
interaction
CASTp
Medicine (General)
R5-920
Ranjan S
Dasgupta N
Sudandiradoss C
Ramalingam C
Kumar A
Titanium dioxide nanoparticle–protein interaction explained by docking approach
description Shivendu Ranjan,1,* Nandita Dasgupta,1,* Chinnappan Sudandiradoss,2 Chidambaram Ramalingam,1 Ashtosh Kumar3 1Industrial Biotechnology Division, 2Division of Bioinformatics, School of Bio Sciences and Technology, VIT University, Vellore, Tamil Nadu, 3Institute of Life Sciences, School of Science and Technology, Ahemdabad University, Ahemdabad, Gujarat, India *These authors contributed equally to this work Abstract: Titanium dioxide has been proven for toxicity by in vitro and in vivo approaches, however, further studies are needed in nano-toxicological research using in silico analysis. In this study, Autodock 4.0.5 was used in an attempt to evaluate the interaction of titanium dioxide with proteins. Different cellular proteins were sorted to study the interaction, binding sites, and active sites as a pocket. These pockets have been determined using CastP – an online server. The analysis for the docked structures was performed with regard to the most efficient binding with amino acids. This study is the first of its kind to report on the in silico docking interaction of titanium dioxide nanoparticles without any surface modification. The higher negative binding energy shows strong binding of titanium dioxide with proteins. A strong interaction with different cellular proteins was observed, and more specifically, titanium dioxide nanoparticles showed frequent interaction with proline, lysine, as well as leusine. Keywords: docking, titanium dioxide nanoparticle, interaction, CASTp
format article
author Ranjan S
Dasgupta N
Sudandiradoss C
Ramalingam C
Kumar A
author_facet Ranjan S
Dasgupta N
Sudandiradoss C
Ramalingam C
Kumar A
author_sort Ranjan S
title Titanium dioxide nanoparticle–protein interaction explained by docking approach
title_short Titanium dioxide nanoparticle–protein interaction explained by docking approach
title_full Titanium dioxide nanoparticle–protein interaction explained by docking approach
title_fullStr Titanium dioxide nanoparticle–protein interaction explained by docking approach
title_full_unstemmed Titanium dioxide nanoparticle–protein interaction explained by docking approach
title_sort titanium dioxide nanoparticle–protein interaction explained by docking approach
publisher Dove Medical Press
publishDate 2018
url https://doaj.org/article/38aeea4cead04fe6bffd1ed29290459c
work_keys_str_mv AT ranjans titaniumdioxidenanoparticlendashproteininteractionexplainedbydockingapproach
AT dasguptan titaniumdioxidenanoparticlendashproteininteractionexplainedbydockingapproach
AT sudandiradossc titaniumdioxidenanoparticlendashproteininteractionexplainedbydockingapproach
AT ramalingamc titaniumdioxidenanoparticlendashproteininteractionexplainedbydockingapproach
AT kumara titaniumdioxidenanoparticlendashproteininteractionexplainedbydockingapproach
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